methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate

C20H18ClNO3S — CID 25499299

IUPACmethyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2cc3ccc(SC)cc3nc2Cl)cc1
InChIInChI=1S/C20H18ClNO3S/c1-24-19(23)9-13-3-6-16(7-4-13)25-12-15-10-14-5-8-17(26-2)11-18(14)22-20(15)21/h3-8,10-11H,9,12H2,1-2H3
InChIKeyLCJPKOAJVGIECO-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.90
Rot. Bonds6

About methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate

methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate (PubChem CID 25499299) has the molecular formula C20H18ClNO3S and a molecular weight of 387.89 g/mol. Its IUPAC name is methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate
PubChem CID25499299
Molecular FormulaC20H18ClNO3S
Molecular Weight387.89 g/mol
Exact Mass387.07
IUPAC Namemethyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2cc3ccc(SC)cc3nc2Cl)cc1
InChIInChI=1S/C20H18ClNO3S/c1-24-19(23)9-13-3-6-16(7-4-13)25-12-15-10-14-5-8-17(26-2)11-18(14)22-20(15)21/h3-8,10-11H,9,12H2,1-2H3
InChIKeyLCJPKOAJVGIECO-UHFFFAOYSA-N
XLogP4.90
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 24683783
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7433835
trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7433160
cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7433162
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate
CID 7432801
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate
CID 7433833
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate
CID 7433982
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580233
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7431908
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 8676183

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate (CID 25499299) is methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate is COC(=O)Cc1ccc(OCc2cc3ccc(SC)cc3nc2Cl)cc1.
What is the InChIKey of methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate?
The InChIKey is LCJPKOAJVGIECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3S/c1-24-19(23)9-13-3-6-16(7-4-13)25-12-15-10-14-5-8-17(26-2)11-18(14)22-20(15)21/h3-8,10-11H,9,12H2,1-2H3.
What are the key properties of methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate?
methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate has a molecular weight of 387.89 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate is sourced from PubChem (CID 25499299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).